GENERAL INFO

Title: 000026216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -863.016464926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4963 -1.2955 -0.9856 2.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0581 -114.9065 -120.4333 10.8022 2.0970 3.0671

JOB |

Energies

Energy Value Units
SCF Done: -863.016390802 Eh
Zero-point correction 0.387420 Eh
Thermal correction to Energy 0.406830 Eh
Thermal correction to Enthalpy 0.407774 Eh
Thermal correction to Gibbs Free Energy 0.338381 Eh
Sum of electronic and zero-point Energies -862.628971 Eh
Sum of electronic and thermal Energies -862.609561 Eh
Sum of electronic and thermal Enthalpies -862.608616 Eh
Sum of electronic and thermal Free Energies -862.678009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5331 -1.2720 -0.9207 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8221 -112.8871 -121.4378 10.5269 1.1778 1.7256

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